dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate

C19H18N2O8 — CID 168569970

IUPACdimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Oc2ccc(OC)cc2)cc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C19H18N2O8/c1-26-14-4-6-15(7-5-14)29-16-9-12(8-13(10-16)21(24)25)20-17(19(23)28-3)11-18(22)27-2/h4-11,20H,1-3H3/b17-11+
InChIKeyYTTDKZLMGNRZKQ-GZTJUZNOSA-N
MW402.36 g/mol
LogP3.04
Rot. Bonds8

About dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate

dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate (PubChem CID 168569970) has the molecular formula C19H18N2O8 and a molecular weight of 402.36 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate
PubChem CID168569970
Molecular FormulaC19H18N2O8
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Namedimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Oc2ccc(OC)cc2)cc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C19H18N2O8/c1-26-14-4-6-15(7-5-14)29-16-9-12(8-13(10-16)21(24)25)20-17(19(23)28-3)11-18(22)27-2/h4-11,20H,1-3H3/b17-11+
InChIKeyYTTDKZLMGNRZKQ-GZTJUZNOSA-N
XLogP3.04
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate
CID 168568157
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19479891
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508210
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19525830
4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19476986
1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502619
4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide
CID 3480513
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
4-chloro-1-ethyl-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263365

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate (CID 168569970) is dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(Oc2ccc(OC)cc2)cc([N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate?
The InChIKey is YTTDKZLMGNRZKQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H18N2O8/c1-26-14-4-6-15(7-5-14)29-16-9-12(8-13(10-16)21(24)25)20-17(19(23)28-3)11-18(22)27-2/h4-11,20H,1-3H3/b17-11+.
What are the key properties of dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate?
dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate has a molecular weight of 402.36 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate is sourced from PubChem (CID 168569970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).